N-(1-{7-[2-(dimethylamino)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

• ChemBase编号: 414926
• 分子式: C20H30N6O3S
• 平均质量: 434.5556
• 单一同位素质量: 434.21000985
• SMILES: c1(n2c(nn1)CCN(C(=O)c1c(N(C)C)cccc1)CC2)C(NS(=O)(=O)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)c1ccccc1N(C)C)NS(=O)(=O)C)C
• InChI: InChI=1S/C20H30N6O3S/c1-14(2)18(23-30(5,28)29)19-22-21-17-10-11-25(12-13-26(17)19)20(27)15-8-6-7-9-16(15)24(3)4/h6-9,14,18,23H,10-13H2,1-5H3
• InChIKey: CNDJUVMQKOYJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{7-[2-(dimethylamino)benzoyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• IUPAC传统名: N-(1-{7-[2-(dimethylamino)benzoyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide
• 别名: N-(1-{7-[2-(dimethylamino)benzoyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.741821
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35583726
• LogD (pH = 7.4): 0.3544918
• Log P: 0.3562436
• 摩尔折射率: 118.4308 cm^3
• 极化性: 44.718346 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.26
• LOG S: -4.17
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3